[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate

C21H21ClN2O4 — CID 55306945

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
SMILESCC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H21ClN2O4/c1-14(23-20(26)17-8-4-5-9-18(17)22)21(27)28-13-19(25)24-11-10-15-6-2-3-7-16(15)12-24/h2-9,14H,10-13H2,1H3,(H,23,26)
InChIKeySNXQQPFVYZKYBU-UHFFFAOYSA-N
MW400.86 g/mol
LogP2.59
Rot. Bonds5

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate (PubChem CID 55306945) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
PubChem CID55306945
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
SMILESCC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H21ClN2O4/c1-14(23-20(26)17-8-4-5-9-18(17)22)21(27)28-13-19(25)24-11-10-15-6-2-3-7-16(15)12-24/h2-9,14H,10-13H2,1H3,(H,23,26)
InChIKeySNXQQPFVYZKYBU-UHFFFAOYSA-N
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate with MolForge

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Related Compounds

[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55307063
2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 51113341
[2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55934781
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7442821
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8598297
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 2357968
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570866
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926753
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 51491058
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2382906
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570560

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate (CID 55306945) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate is CC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate?
The InChIKey is SNXQQPFVYZKYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-14(23-20(26)17-8-4-5-9-18(17)22)21(27)28-13-19(25)24-11-10-15-6-2-3-7-16(15)12-24/h2-9,14H,10-13H2,1H3,(H,23,26).
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate has a molecular weight of 400.86 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 55306945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).